(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one

• ChemBase编号: 226427
• 分子式: C35H54N2O4
• 平均质量: 566.81426
• 单一同位素质量: 566.40835822
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCN(c2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H54N2O4/c1-23(9-14-33(40)37-19-17-36(18-20-37)30-7-5-6-8-31(30)41-4)27-12-13-28-26-11-10-24-21-25(38)15-16-34(24,2)29(26)22-32(39)35(27,28)3/h5-8,23-29,32,38-39H,9-22H2,1-4H3/t23-,24-,25-,26+,27-,28+,29+,32+,34+,35-/m1/s1
• InChIKey: GAKKRKUXTIECME-RNLKEXQISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one

登记号

• PubChem SID: 164282337
• PubChem CID: 71692369

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.012005
• LogD (pH = 7.4): 5.012234
• Log P: 5.012237
• 摩尔折射率: 163.8242 cm^3
• 极化性: 64.35573 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds